#loop_
#_software
#_version
#_purpose
#acedrg                        186                 "dictionary generator"                  
#acedrg_database                11                 "data source"                           
#rdkit                         2015.03.1           "chemistry perception"
#refmac5                       5.8.0158            "optimization tool"                     
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PO4     PO4     "PHOSPHATEION"     NON-POLYMER     5     5     .     
#
data_comp_PO4
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PO4     P       P       P       0       0.010       23.535      13.279      
PO4     O1      O       O       0       -0.760      23.203      14.551      
PO4     O2      O       OP      -1      -0.417      24.907      12.771      
PO4     O3      O       OP      -1      -0.287      22.484      12.216      
PO4     O4      O       OP      -1      1.504       23.547      13.578      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PO4           P          O1      DOUBLE       n     1.524   0.020
PO4           P          O2      SINGLE       n     1.524   0.020
PO4           P          O3      SINGLE       n     1.524   0.020
PO4           P          O4      SINGLE       n     1.524   0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PO4          O1           P          O2     109.461    1.50
PO4          O1           P          O3     109.461    1.50
PO4          O1           P          O4     109.461    1.50
PO4          O2           P          O3     109.461    1.50
PO4          O2           P          O4     109.461    1.50
PO4          O3           P          O4     109.461    1.50
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
PO4 SMILES           ACDLabs              10.04 "[O-]P([O-])([O-])=O"
PO4 SMILES_CANONICAL CACTVS               3.341 "[O-][P]([O-])([O-])=O"
PO4 SMILES           CACTVS               3.341 "[O-][P]([O-])([O-])=O"
PO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)([O-])[O-]"
PO4 SMILES           "OpenEye OEToolkits" 1.5.0 "[O-]P(=O)([O-])[O-]"
PO4 InChI            InChI                1.03  "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3"
PO4 InChIKey         InChI                1.03  NBIIXXVUZAFLBC-UHFFFAOYSA-K
